[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate

C18H28N2O6 — CID 172580602

IUPAC[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate
SMILESCOC(CCn1ccc(=O)[nH]c1=O)COC(=O)C1(OC(C)C)CCCC1
InChIInChI=1S/C18H28N2O6/c1-13(2)26-18(8-4-5-9-18)16(22)25-12-14(24-3)6-10-20-11-7-15(21)19-17(20)23/h7,11,13-14H,4-6,8-10,12H2,1-3H3,(H,19,21,23)
InChIKeyHNXRFUPRNUDUSC-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.22
Rot. Bonds9

About [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate

[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate (PubChem CID 172580602) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate.

Molecular Properties

Compound Name[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate
PubChem CID172580602
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Name[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate
SMILESCOC(CCn1ccc(=O)[nH]c1=O)COC(=O)C1(OC(C)C)CCCC1
InChIInChI=1S/C18H28N2O6/c1-13(2)26-18(8-4-5-9-18)16(22)25-12-14(24-3)6-10-20-11-7-15(21)19-17(20)23/h7,11,13-14H,4-6,8-10,12H2,1-3H3,(H,19,21,23)
InChIKeyHNXRFUPRNUDUSC-UHFFFAOYSA-N
XLogP1.22
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate?
The IUPAC name of [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate (CID 172580602) is [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate.
What is the SMILES notation for [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate?
The canonical SMILES for [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate is COC(CCn1ccc(=O)[nH]c1=O)COC(=O)C1(OC(C)C)CCCC1.
What is the InChIKey of [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate?
The InChIKey is HNXRFUPRNUDUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6/c1-13(2)26-18(8-4-5-9-18)16(22)25-12-14(24-3)6-10-20-11-7-15(21)19-17(20)23/h7,11,13-14H,4-6,8-10,12H2,1-3H3,(H,19,21,23).
What are the key properties of [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate?
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 1.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate is sourced from PubChem (CID 172580602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).